3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C32H45N7O3 — CID 46202434

IUPAC3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2ccn(C3CCOCC3)n2)CC1
InChIInChI=1S/C32H45N7O3/c1-41-29-8-7-25-6-4-12-34-31(25)32(29)38-17-5-16-37(20-21-38)28(24-30(40)33-13-19-36-14-2-3-15-36)27-9-18-39(35-27)26-10-22-42-23-11-26/h4,6-9,12,18,26,28H,2-3,5,10-11,13-17,19-24H2,1H3,(H,33,40)
InChIKeyQLOCKQZNBZIQDU-UHFFFAOYSA-N
MW575.76 g/mol
LogP3.65
Rot. Bonds10

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 46202434) has the molecular formula C32H45N7O3 and a molecular weight of 575.76 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID46202434
Molecular FormulaC32H45N7O3
Molecular Weight575.76 g/mol
Exact Mass575.36
IUPAC Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2ccn(C3CCOCC3)n2)CC1
InChIInChI=1S/C32H45N7O3/c1-41-29-8-7-25-6-4-12-34-31(25)32(29)38-17-5-16-37(20-21-38)28(24-30(40)33-13-19-36-14-2-3-15-36)27-9-18-39(35-27)26-10-22-42-23-11-26/h4,6-9,12,18,26,28H,2-3,5,10-11,13-17,19-24H2,1H3,(H,33,40)
InChIKeyQLOCKQZNBZIQDU-UHFFFAOYSA-N
XLogP3.65
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 46202434) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2ccn(C3CCOCC3)n2)CC1.
What is the InChIKey of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is QLOCKQZNBZIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3/c1-41-29-8-7-25-6-4-12-34-31(25)32(29)38-17-5-16-37(20-21-38)28(24-30(40)33-13-19-36-14-2-3-15-36)27-9-18-39(35-27)26-10-22-42-23-11-26/h4,6-9,12,18,26,28H,2-3,5,10-11,13-17,19-24H2,1H3,(H,33,40).
What are the key properties of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 575.76 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 46202434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).